2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C27H29N7O2S2 — CID 118444061

About 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118444061) has the molecular formula C27H29N7O2S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 118444061
• Molecular Formula: C27H29N7O2S2
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Cc1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5cccc(N)c5)s4)C3)s2)c1
• InChI: InChI=1S/C27H29N7O2S2/c1-16-5-2-6-17(11-16)13-22(35)29-26-33-31-24(37-26)19-8-4-9-20(15-19)25-32-34-27(38-25)30-23(36)14-18-7-3-10-21(28)12-18/h2-3,5-7,10-12,19-20H,4,8-9,13-15,28H2,1H3,(H,29,33,35)(H,30,34,36)/t19-,20-/m0/s1
• InChIKey: DJLJLNPNYXHCDY-PMACEKPBSA-N
• XLogP: 5.08
• TPSA: 135.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118444061) is 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5cccc(N)c5)s4)C3)s2)c1.

What is the InChIKey of 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is DJLJLNPNYXHCDY-PMACEKPBSA-N. The full InChI is InChI=1S/C27H29N7O2S2/c1-16-5-2-6-17(11-16)13-22(35)29-26-33-31-24(37-26)19-8-4-9-20(15-19)25-32-34-27(38-25)30-23(36)14-18-7-3-10-21(28)12-18/h2-3,5-7,10-12,19-20H,4,8-9,13-15,28H2,1H3,(H,29,33,35)(H,30,34,36)/t19-,20-/m0/s1.

What are the key properties of 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 547.71 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118444061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).